A Continuum,O(N) Monte-Carlo algorithm for charged particles
arXiv:cond-mat/0308441 · doi:10.1063/1.1642590
Abstract
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric field on an interpolating lattice. We discuss the theoretical justifications of the algorithm and show that it efficiently equilibrates model polyelectrolytes and polar fluids. In order to reduce lattice artifacts that arise from the interpolation of charges to the grid we implement a local, dynamic subtraction algorithm. This dynamic scheme is completely general and can also be used with other Coulomb codes, such as multigrid based methods.
References in corpus (4)
Cited by in corpus (18)
- Local Molecular Dynamics with Coulombic Interaction
- Simulation of Electric Double Layers around Charged Colloids in Aqueous Solution of Variable Permittivity
- Computing Coulomb Interaction in Inhomogeneous Dielectric Media via a Local Electrostatics Lattice Algorithm
- Auxiliary field Monte-Carlo for charged particles
- A minimizing principle for the Poisson-Boltzmann equation
- All-atom computations with irreversible Markov chains
- Simple and Robust Solver for the Poisson-Boltzmann Equation
- The influence of charged-induced variations in the local permittivity on the static and dynamic properties of polyelectrolyte solutions
- Monte Carlo algorithms for charged lattice gases
- Local Simulation Algorithms for Coulombic Interactions
- Boundary conditions in local electrostatics algorithms
- A Maxwell-Ampère Nernst-Planck Framework for Modeling Charge Dynamics
- Structure-preserving numerical method for Maxwell-Ampère Nernst-Planck model
- Monte Carlo Simulation of a Model of Water
- Auxiliary field simulation and Coulomb's Law
- A new algorithm for electrostatic interactions in Monte Carlo simulations of charged particles
- Adding an energy-like conservation law to the leapfrog integrator
- Mass-Zero constrained molecular dynamics for electrostatic interactions